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Compound Detail

CHEMBL3612940

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CCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612940
Phase Preclinical
Structure Type MOL
InChI Key DTTFXWQRYRYGNI-RQEHDQILSA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

472.0
MW (Da)
2.01
ALogP
8
HBA
4
HBD
112.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN5O3S
MW 471.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.10

Activity Summary

Ki 6 meas. best 8.77
EC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 EC50 8.82 8.82 1.5 1
Adenosine receptor A3
CHEMBL256
 Ki 8.77 8.77 1.7 1
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 8.77 8.77 1.7 1
Adenosine receptor A3
CHEMBL1075269
 Ki 7.8 7.795 16.0 2
Adenosine receptor A3
CHEMBL3611963
 Ki 7.31 7.31 49.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 14.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 EC50 = 1.5 nM 8.82 Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed ... 26191370
Adenosine receptor A3 Ki = 1.7 nM 8.77 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... 26191370
Transmembrane domain-containing protein TMIGD3 Ki = 1.69 nM 8.77 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... 28319392
Adenosine receptor A3 Ki = 16.0 nM 7.8 Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membran... 26191370
Adenosine receptor A3 Ki = 16.2 nM 7.79 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... 28319392
Adenosine receptor A3 Ki = 49.0 nM 7.31 Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membra... 26191370
5-hydroxytryptamine receptor 2B Ki = 2500.0 nM 5.6 Binding affinity to 5HT2B receptor (unknown origin) 26191370

Literature References

PubMed DOI Target Context # Activities
26191370 10.1021/acsmedchemlett.5b00150 Mus musculus 5
26191370 10.1021/acsmedchemlett.5b00150 Adenosine receptor A3 4
33062176 10.1021/acsmedchemlett.9b00637 ADMET 3
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent dopamine transporter 2
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent serotonin transporter 2
26191370 10.1021/acsmedchemlett.5b00150 5-hydroxytryptamine receptor 2B 1
26191370 10.1021/acsmedchemlett.5b00150 Adenosine receptor A2b 1
26191370 10.1021/acsmedchemlett.5b00150 Adenosine receptor A2a 1
26191370 10.1021/acsmedchemlett.5b00150 Adenosine receptor A1 1
28319392 10.1021/acs.jmedchem.7b00141 Transmembrane domain-containing protein TMIGD3 1
28319392 10.1021/acs.jmedchem.7b00141 Adenosine receptor A3 1
33062176 10.1021/acsmedchemlett.9b00637 Beta-3 adrenergic receptor 1
33062176 10.1021/acsmedchemlett.9b00637 HepG2 1

Data from ChEMBL 36 via Core Engine